deploy-docker.yml

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name: Deployment - Docker images

on:
  push:
    branches: ['release', 'feat/build_apptainer_images']
  workflow_dispatch:

env:
  REGISTRY: ghcr.io
  NAMESPACE: openforcefield


jobs:
  build-and-push-image:
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        image: ['alchemiscale-server', 'alchemiscale-compute']
        include:
          - image: 'alchemiscale-server'
            dockerfile: 'docker/alchemiscale-server/Dockerfile'
          - image: 'alchemiscale-compute'
            dockerfile: 'docker/alchemiscale-compute/Dockerfile'
    permissions:
      contents: read
      packages: write

    steps:
      - name: Free disk space
        run: |
          sudo docker rmi $(docker image ls -aq) >/dev/null 2>&1 || true
          sudo rm -rf \
            /usr/share/dotnet /usr/local/lib/android /opt/ghc \
            /usr/local/share/powershell /usr/share/swift /usr/local/.ghcup \
            /usr/lib/jvm || true
          echo "some directories deleted"
          sudo apt install aptitude -y >/dev/null 2>&1
          sudo aptitude purge aria2 ansible azure-cli shellcheck rpm xorriso zsync \
            esl-erlang firefox gfortran-8 gfortran-9 google-chrome-stable \
            google-cloud-sdk imagemagick \
            libmagickcore-dev libmagickwand-dev libmagic-dev ant ant-optional kubectl \
            mercurial apt-transport-https mono-complete libmysqlclient \
            unixodbc-dev yarn chrpath libssl-dev libxft-dev \
            libfreetype6 libfreetype6-dev libfontconfig1 libfontconfig1-dev \
            snmp pollinate libpq-dev postgresql-client powershell ruby-full \
            sphinxsearch subversion mongodb-org azure-cli microsoft-edge-stable \
            -y -f >/dev/null 2>&1
          sudo aptitude purge google-cloud-sdk -f -y >/dev/null 2>&1
          sudo aptitude purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
          sudo apt purge microsoft-edge-stable -f -y >/dev/null 2>&1 || true
          sudo aptitude purge '~n ^mysql' -f -y >/dev/null 2>&1
          sudo aptitude purge '~n ^php' -f -y >/dev/null 2>&1
          sudo aptitude purge '~n ^dotnet' -f -y >/dev/null 2>&1
          sudo apt-get autoremove -y >/dev/null 2>&1
          sudo apt-get autoclean -y >/dev/null 2>&1
          echo "some packages purged"

      - name: Checkout repository
        uses: actions/checkout@v3

      - name: Log in to the Container registry
        uses: docker/login-action@f054a8b539a109f9f41c372932f1ae047eff08c9
        with:
          registry: ${{ env.REGISTRY }}
          username: ${{ github.actor }}
          password: ${{ secrets.GITHUB_TOKEN }}

      - name: Extract metadata (tags, labels) for Docker
        id: meta
        uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38
        with:
          images: ${{ env.REGISTRY }}/${{ env.NAMESPACE }}/${{ matrix.image }}
          tags: |
            type=schedule,pattern=nightly,enable=true,priority=1000
            type=ref,event=branch,enable=true,priority=600
            type=ref,event=tag,enable=true,priority=600
            type=ref,event=pr,prefix=pr-,enable=true,priority=600
            type=semver,pattern={{major}}.{{minor}}
            type=semver,pattern={{version}}
            type=sha
            ${{ github.sha }}

      - name: Build Docker Image
        uses: docker/build-push-action@v4
        with:
          context: .
          file: ${{ matrix.dockerfile }}
          push: false
          load: true
          tags: ${{ steps.meta.outputs.tags }}
          labels: ${{ steps.meta.outputs.labels }}

      - name: Test Image
        run: docker run --rm ${{ env.REGISTRY }}/${{ env.NAMESPACE }}/${{ matrix.image }}:${{ github.sha }} pytest --pyargs alchemiscale

      - name: Push Docker Image
        uses: docker/build-push-action@v4
        with:
          context: .
          file: ${{ matrix.dockerfile }}
          push: false # change to true after merge, but I don't want to mess anything up while testing
          tags: ${{ steps.meta.outputs.tags }}
          labels: ${{ steps.meta.outputs.labels }}

      - name: Setup Apptainer
        uses: eWaterCycle/setup-apptainer@v2
        with:
          apptainer-version: 1.1.2

      - name: Build Apptainer Image
        run: singularity build ${{ matrix.image }}:$GITHUB_SHA.sif docker-daemon:${{ env.REGISTRY }}/${{ env.NAMESPACE }}/${{ matrix.image }}:${{ github.sha }}

      - name: Test & Push Apptainer Image
        run: |
          mkdir test_apptainer
          cd test_apptainer
          singularity run ../${{ matrix.image }}:$GITHUB_SHA.sif --pyargs alchemiscale
          singularity push ../${{ matrix.image }}:$GITHUB_SHA.sif oras://${{ env.REGISTRY }}/${{ env.NAMESPACE }}/${{ matrix.image }}:${{ github.sha }}-apptainer